Construction of Intrinsically Screened Heavy-Particle Potentials in Dense Plasmas from First-Principles Pseudopotentials

We present a computational framework for constructing effective, intrinsically screened heavy-particle potentials in dense plasmas from first-principles pseudopotentials. Starting from available projector-augmented-wave (PAW) data in the Unified Pseudopotential Format (UPF), the angular-momentum-dependent channel potentials (s, p, d, f) are reconstructed and mixed according to Boltzmann occupation probabilities at the plasma temperature. The intrinsic screening by thermally populated valence electrons is included through a self-consistent Hartree potential computed for each charge state, yielding element-specific temperature-dependent effective scattering potentials for neutral atoms and ions. The Saha ionisation equilibrium, corrected for ionisation-potential depression via the Stewart–Pyatt model, determines the species composition. A number-density-weighted mixture average then produces a single effective heavy-particle potential for multi-component plasmas. The procedure is implemented in D_plas_V, a C++17 code with zero external dependencies, and all methods are validated against analytical test cases.